IBS-ZINC05197854

MMsINC code: MMs01928876

• Type: Neutral
• Formula: C₂₃H₂₃FN₄O₃
• SMILES: Fc1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1n2c(nc1C)C=CC=C2
• InChI: InChI=1/C23H23FN4O3/c1-14-19(27-10-5-4-9-17(27)25-14)21(29)18-20(15-7-6-8-16(24)13-15)28(12-11-26(2)3)23(31)22(18)30/h4-10,13,18,20H,11-12H2,1-3H3/t18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=82.1028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.46 g/mol
• logS: -3.65096
• SlogP: 2.43672
• Reactive groups: 0

Topological Properties

• Globularity: 0.12409
• Sterimol/B1: 2.67055
• Sterimol/B2: 4.81348
• Sterimol/B3: 6.14705
• Sterimol/B4: 7.71224
• Sterimol/L: 16.883

Surface and Volume Properties

• Accessible surface: 663.74
• Positive charged surface: 404.464
• Negative charged surface: 259.276
• Volume: 394.75
• Hydrophobic surface: 555.422
• Hydrophilic surface: 108.318

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1